Computational evidence for hydrogen generation by reductive cleavage of water and α-H abstraction on a molybdenum complex

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Abstract

Long-standing hypothesis now verified: H2 generation by reductive cleavage of water and α-H abstraction has long been considered as a possible mechanism for reduction of water to H2, but a clear example was not established up to now. Detailed DFT calculations now reveal that this process is energetically favorable on an MoI site (see picture). Formation of H2 by this mechanism is also feasible, albeit less favorable, on an MoII site.

Original languageEnglish
Pages (from-to)11972-11975
Number of pages4
JournalAngewandte Chemie - International Edition
Volume50
Issue number50
DOIs
Publication statusPublished - Dec 9 2011

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Molybdenum
Hydrogen
Water
Discrete Fourier transforms

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

Cite this

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abstract = "Long-standing hypothesis now verified: H2 generation by reductive cleavage of water and α-H abstraction has long been considered as a possible mechanism for reduction of water to H2, but a clear example was not established up to now. Detailed DFT calculations now reveal that this process is energetically favorable on an MoI site (see picture). Formation of H2 by this mechanism is also feasible, albeit less favorable, on an MoII site.",
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